Vibrational Frequencies calculated at CCSD/6-31+G**
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A' |
3687 |
3443 |
32.20 |
|
|
|
| 2 |
A' |
3534 |
3300 |
0.02 |
|
|
|
| 3 |
A' |
2996 |
2798 |
123.58 |
|
|
|
| 4 |
A' |
1755 |
1638 |
21.96 |
|
|
|
| 5 |
A' |
1451 |
1355 |
30.58 |
|
|
|
| 6 |
A' |
1435 |
1340 |
37.87 |
|
|
|
| 7 |
A' |
1098 |
1026 |
18.55 |
|
|
|
| 8 |
A" |
1167 |
1090 |
11.62 |
|
|
|
| 9 |
A" |
814 |
760 |
194.11 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8968.6 cm
-1
Scaled (by 0.9338) Zero Point Vibrational Energy (zpe) 8374.9 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.